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ID: ALA3608538
Max Phase: Preclinical
Molecular Formula: C20H22N8S2
Molecular Weight: 438.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H22N8S2/c1(9-15-29-19-21-23-25-27(19)17-11-5-3-6-12-17)2-10-16-30-20-22-24-26-28(20)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2
Standard InChI Key: FROJBVRXGCFTLM-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
Streptococcus sp. (212 Activities)
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Bacillus subtilis (32866 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Proteus mirabilis (3894 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.59 | Molecular Weight (Monoisotopic): 438.1409 | AlogP: 4.08 | #Rotatable Bonds: 11 |
| Polar Surface Area: 87.20 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.52 |
References
| 1. Morjan RY, Al-Attar NH, Abu-Teim OS, Ulrich M, Awadallah AM, Mkadmh AM, Elmanama AA, Raftery J, Abu-Awwad FM, Yaseen ZJ, Elqidrea AF, Gardiner JM.. (2015) Synthesis, antibacterial and QSAR evaluation of 5-oxo and 5-thio derivatives of 1,4-disubstituted tetrazoles., 25 (18): [PMID:26243367] [10.1016/j.bmcl.2015.04.070] |
Source
Source(1):